Chemical Components in the PDB

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IPL : Summary

Code

IPL

One-letter code

X

Molecule name

INDOLE-3-PROPANOL PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(1H-indol-3-yl)propyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 3-(1H-indol-3-yl)propyl dihydrogen phosphate

Formula

C11 H14 N O4 P

Formal charge

0

Molecular weight

255.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCCCc2c1ccccc1nc2
SMILES CACTVS 3.341 O[P](O)(=O)OCCCc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCCOP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[P](O)(=O)OCCCc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCCOP(=O)(O)O

IUPAC InChI

InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)

IUPAC InChI key

NKEZSFZOUIIZFL-UHFFFAOYSA-N
IPL

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



IPL : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -1.872 -0.391 -3.792
2 C2 C C2 N Y N 0 -2.084 0.03 -2.507
3 C3 C C3 N Y N 0 -0.924 0.425 -1.958
4 C4 C C4 N Y N 0 1.491 0.469 -3.005
5 C5 C C5 N Y N 0 2.2 0.187 -4.139
6 C6 C C6 N Y N 0 1.561 -0.322 -5.261
7 C7 C C7 N Y N 0 0.203 -0.553 -5.252
8 C8 C C8 N Y N 0 -0.537 -0.274 -4.109
9 C9 C C9 N Y N 0 0.113 0.248 -2.976
10 C1' C C1' N N N 0 -0.234 0.337 1.806
11 C2' C C2' N N N 0 -0.432 -0.203 0.388
12 C3' C C3' N N N 0 -0.729 0.957 -0.562
13 P P P N N N 0 0.239 -0.109 4.16
14 O1P O O1P N N N 0 1.366 0.849 4.134
15 O2P O O2P N N N 0 0.557 -1.281 5.217
16 O3P O O3P N N N 0 -1.107 0.656 4.597
17 O4P O O4P N N N 0 0.043 -0.747 2.694
18 HN1 H HN1 N N N 0 -2.559 -0.723 -4.39
19 H2 H H2 N N N 0 -3.042 0.042 -2.009
20 H4 H H4 N N N 0 1.995 0.865 -2.136
21 H5 H H5 N N N 0 3.265 0.363 -4.163
22 H6 H H6 N N N 0 2.135 -0.54 -6.15
23 H7 H H7 N N N 0 -0.284 -0.951 -6.13
24 H1'1 H 1H1' N N N 0 -1.14 0.848 2.13
25 H1'2 H 2H1' N N N 0 0.601 1.037 1.815
26 H2'1 H 1H2' N N N 0 0.474 -0.715 0.065
27 H2'2 H 2H2' N N N 0 -1.267 -0.903 0.38
28 H3'1 H 1H3' N N N 0 -1.635 1.469 -0.238
29 H3'2 H 2H3' N N N 0 0.105 1.657 -0.553
30 HOP2 H 2HOP N N N 0 0.667 -0.858 6.079
31 HOP3 H 3HOP N N N 0 -1.814 -0.003 4.601



IPL : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.37 N Y
2 N1 C8 N C sing 1.38 N Y
3 N1 HN1 N H sing 0.97 N N
4 C2 C3 C C doub 1.34 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C9 C C sing 1.46 N Y
7 C3 C3' C C sing 1.51 N N
8 C4 C5 C C doub 1.37 N Y
9 C4 C9 C C sing 1.4 N Y
10 C4 H4 C H sing 1.08 N N
11 C5 C6 C C sing 1.39 N Y
12 C5 H5 C H sing 1.08 N N
13 C6 C7 C C doub 1.38 N Y
14 C6 H6 C H sing 1.08 N N
15 C7 C8 C C sing 1.39 N Y
16 C7 H7 C H sing 1.08 N N
17 C8 C9 C C doub 1.41 N Y
18 C1' C2' C C sing 1.53 N N
19 C1' O4P C O sing 1.43 N N
20 C1' H1'1 C H sing 1.09 N N
21 C1' H1'2 C H sing 1.09 N N
22 C2' C3' C C sing 1.53 N N
23 C2' H2'1 C H sing 1.09 N N
24 C2' H2'2 C H sing 1.09 N N
25 C3' H3'1 C H sing 1.09 N N
26 C3' H3'2 C H sing 1.09 N N
27 P O1P P O doub 1.48 N N
28 P O2P P O sing 1.61 N N
29 P O3P P O sing 1.61 N N
30 P O4P P O sing 1.61 N N
31 O2P HOP2 O H sing 0.97 N N
32 O3P HOP3 O H sing 0.97 N N



IPL : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
IPL 1beu Open in New Window Bound ligand 1 1
IPL 1kfc Open in New Window Bound ligand 1 1
IPL 1qop Open in New Window Bound ligand 1 1
IPL 1wxj Open in New Window Bound ligand 1 1
IPL 2trs Open in New Window Bound ligand 1 1