Chemical Components in the PDB

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ACV : Summary

Code

ACV

One-letter code

X

Molecule name

L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

Formula

C14 H25 N3 O6 S

Formal charge

0

Molecular weight

363.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

IUPAC InChI key

BYEIJZFKOAXBBV-ATZCPNFKSA-N
ACV

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



ACV : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -1.006 0.068 -7.366
2 C2 C C2 S N N 0 -0.444 -0.568 -6.122
3 C3 C C3 N N N 0 -0.67 0.359 -4.927
4 C4 C C4 N N N 0 -0.099 -0.287 -3.663
5 C7 C C7 N N N 0 -0.325 0.641 -2.468
6 C10 C C10 N N N 0 0.237 0.004 -1.224
7 N11 N N11 N N N 0 0.152 0.645 -0.041
8 C12 C C12 R N N 0 0.699 0.026 1.168
9 C13 C C13 N N N 0 -0.094 0.478 2.366
10 N14 N N14 N N N 0 0.995 -0.799 -6.298
11 O15 O O15 N N N 0 0.767 -1.084 -1.286
12 C16 C C16 N N N 0 2.161 0.443 1.338
13 S17 S S17 N N N 0 3.117 -0.1 -0.104
14 O18 O O18 N N N 0 -1.025 1.242 2.224
15 O19 O O19 N N N 0 -2.282 -0.158 -7.718
16 O20 O O20 N N N 0 -0.309 0.782 -8.047
17 N29 N N29 N N N 0 0.229 0.033 3.596
18 C30 C C30 R N N 0 -0.542 0.472 4.761
19 C31 C C31 N N N 0 -1.686 -0.479 4.994
20 C32 C C32 N N N 0 0.363 0.493 5.995
21 C33 C C33 N N N 0 -0.442 0.952 7.211
22 C37 C C37 N N N 0 0.912 -0.912 6.247
23 O42 O O42 N N N 0 -2.713 -0.08 5.491
24 O43 O O43 N N N 0 -1.565 -1.771 4.649
25 H2 H H2 N N N 0 -0.945 -1.52 -5.942
26 H31 H 1H3 N N N 0 -1.738 0.53 -4.796
27 H32A H 2H3 N N N 0 -0.169 1.311 -5.106
28 H41 H 1H4 N N N 0 0.969 -0.457 -3.794
29 H42 H 2H4 N N N 0 -0.599 -1.238 -3.484
30 H71 H 1H7 N N N 0 -1.393 0.812 -2.338
31 H72 H 2H7 N N N 0 0.175 1.592 -2.648
32 HNB H HNB N N N 0 -0.271 1.516 0.008
33 H12 H H12 N N N 0 0.638 -1.058 1.08
34 HNE1 H 1HNE N N N 0 1.416 0.103 -6.46
35 HNE2 H 2HNE N N N 0 1.347 -1.127 -5.411
36 H161 H 1H16 N N N 0 2.221 1.528 1.426
37 H162 H 2H16 N N N 0 2.568 -0.017 2.238
38 HS7 H HS7 N N N 0 4.336 0.352 0.238
39 HOJ H HOJ N N N 0 -2.643 0.25 -8.517
40 HNT H HNT N N N 0 0.974 -0.577 3.71
41 H30 H H30 N N N 0 -0.933 1.474 4.581
42 H32 H H32 N N N 0 1.191 1.182 5.826
43 H331 H 1H33 N N N 0 0.202 0.966 8.09
44 H332 H 2H33 N N N 0 -0.834 1.953 7.031
45 H333 H 3H33 N N N 0 -1.27 0.263 7.38
46 H371 H 1H37 N N N 0 0.084 -1.601 6.416
47 H372 H 2H37 N N N 0 1.486 -1.239 5.38
48 H373 H 3H37 N N N 0 1.557 -0.897 7.126
49 HO H HO N N N 0 -2.3 -2.382 4.798



ACV : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 O19 C O sing 1.34 N N
3 C1 O20 C O doub 1.21 N N
4 C2 C3 C C sing 1.53 N N
5 C2 N14 C N sing 1.47 N N
6 C2 H2 C H sing 1.09 N N
7 C3 C4 C C sing 1.53 N N
8 C3 H31 C H sing 1.09 N N
9 C3 H32A C H sing 1.09 N N
10 C4 C7 C C sing 1.53 N N
11 C4 H41 C H sing 1.09 N N
12 C4 H42 C H sing 1.09 N N
13 C7 C10 C C sing 1.51 N N
14 C7 H71 C H sing 1.09 N N
15 C7 H72 C H sing 1.09 N N
16 C10 N11 C N sing 1.35 N N
17 C10 O15 C O doub 1.21 N N
18 N11 C12 N C sing 1.46 N N
19 N11 HNB N H sing 0.97 N N
20 C12 C13 C C sing 1.51 N N
21 C12 C16 C C sing 1.53 N N
22 C12 H12 C H sing 1.09 N N
23 C13 O18 C O doub 1.21 N N
24 C13 N29 C N sing 1.35 N N
25 N14 HNE1 N H sing 1.01 N N
26 N14 HNE2 N H sing 1.01 N N
27 C16 S17 C S sing 1.81 N N
28 C16 H161 C H sing 1.09 N N
29 C16 H162 C H sing 1.09 N N
30 S17 HS7 S H sing 1.34 N N
31 O19 HOJ O H sing 0.97 N N
32 N29 C30 N C sing 1.46 N N
33 N29 HNT N H sing 0.97 N N
34 C30 C31 C C sing 1.51 N N
35 C30 C32 C C sing 1.53 N N
36 C30 H30 C H sing 1.09 N N
37 C31 O42 C O doub 1.21 N N
38 C31 O43 C O sing 1.34 N N
39 C32 C33 C C sing 1.53 N N
40 C32 C37 C C sing 1.53 N N
41 C32 H32 C H sing 1.09 N N
42 C33 H331 C H sing 1.09 N N
43 C33 H332 C H sing 1.09 N N
44 C33 H333 C H sing 1.09 N N
45 C37 H371 C H sing 1.09 N N
46 C37 H372 C H sing 1.09 N N
47 C37 H373 C H sing 1.09 N N
48 O43 HO O H sing 0.97 N N



ACV : Used in PDB Entries

Total Number of PDB Entries: 41
Ligand Code PDB Entry ID Type Total Distinct
ACV 1bk0 Open in New Window Bound ligand 1 1
ACV 1blz Open in New Window Bound ligand 1 1
ACV 1qje Open in New Window Bound ligand 1 1
ACV 2bjs Open in New Window Bound ligand 2 1
ACV 6y0o Open in New Window Bound ligand 1 1
ACV 6zae Open in New Window Bound ligand 1 1
ACV 6zaf Open in New Window Bound ligand 1 1
ACV 6zag Open in New Window Bound ligand 1 1
ACV 6zah Open in New Window Bound ligand 1 1
ACV 6zai Open in New Window Bound ligand 1 1
ACV 6zaj Open in New Window Bound ligand 1 1
ACV 6zak Open in New Window Bound ligand 1 1
ACV 6zal Open in New Window Bound ligand 1 1
ACV 6zam Open in New Window Bound ligand 1 1
ACV 6zan Open in New Window Bound ligand 1 1
ACV 6zap Open in New Window Bound ligand 1 1
ACV 6zw8 Open in New Window Bound ligand 1 1
ACV 7poy Open in New Window Bound ligand 1 1
ACV 7psw Open in New Window Bound ligand 1 1
ACV 7zoe Open in New Window Bound ligand 1 1
ACV 8a4g Open in New Window Bound ligand 1 1
ACV 8ali Open in New Window Bound ligand 1 1
ACV 8alj Open in New Window Bound ligand 1 1
ACV 8bb9 Open in New Window Bound ligand 1 1
ACV 8bba Open in New Window Bound ligand 1 1
ACV 8bbb Open in New Window Bound ligand 1 1
ACV 8bbc Open in New Window Bound ligand 1 1
ACV 8bbd Open in New Window Bound ligand 1 1
ACV 8bsv Open in New Window Bound ligand 1 1
ACV 8bsw Open in New Window Bound ligand 1 1
ACV 8bsx Open in New Window Bound ligand 1 1
ACV 8bsy Open in New Window Bound ligand 1 1
ACV 8p47 Open in New Window Bound ligand 1 1
ACV 8p48 Open in New Window Bound ligand 1 1
ACV 8ptv Open in New Window Bound ligand 1 1
ACV 8py5 Open in New Window Bound ligand 1 1
ACV 8py6 Open in New Window Bound ligand 1 1
ACV 8py7 Open in New Window Bound ligand 1 1
ACV 8py8 Open in New Window Bound ligand 1 1
ACV 8py9 Open in New Window Bound ligand 1 1
ACV 8pya Open in New Window Bound ligand 1 1