Chemical Components in the PDB

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CZD : Summary

Code

CZD

One-letter code

X

Molecule name

(8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide
OpenEye OEToolkits 2.0.6 (8~{S},11~{S},14~{S})-14-[[(2~{S})-4-azanyl-2-[[2-(4-~{tert}-butylphenyl)-4-methyl-pyrimidin-5-yl]carbonylamino]butanoyl]-methyl-amino]-3,18-bis(2-azanylethoxy)-~{N}-(2-azanylideneethyl)-11-methyl-10,13-bis(oxidanylidene)-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

Formula

C47 H61 N11 O7

Formal charge

0

Molecular weight

892.057 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ncc(c(n1)C)C(NC(CCN)C(N(C)C4c2cc(c(cc2)OCCN)c3c(ccc(c3)CC(NC(C(C)NC4=O)=O)C(=O)NC\C=N)OCCN)=O)=O)c5ccc(C(C)(C)C)cc5
SMILES CACTVS 3.385 C[CH]1NC(=O)[CH](N(C)C(=O)[CH](CCN)NC(=O)c2cnc(nc2C)c3ccc(cc3)C(C)(C)C)c4ccc(OCCN)c(c4)c5cc(C[CH](NC1=O)C(=O)NCC=N)ccc5OCCN
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cnc(n1)c2ccc(cc2)C(C)(C)C)C(=O)NC(CCN)C(=O)N(C)C3c4ccc(c(c4)-c5cc(ccc5OCCN)CC(NC(=O)C(NC3=O)C)C(=O)NCC=N)OCCN
Canonical SMILES CACTVS 3.385 C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2cnc(nc2C)c3ccc(cc3)C(C)(C)C)c4ccc(OCCN)c(c4)c5cc(C[C@H](NC1=O)C(=O)NCC=N)ccc5OCCN
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C\CNC(=O)[C@@H]1Cc2ccc(c(c2)-c3cc(ccc3OCCN)[C@@H](C(=O)N[C@H](C(=O)N1)C)N(C)C(=O)[C@H](CCN)NC(=O)c4cnc(nc4C)c5ccc(cc5)C(C)(C)C)OCCN

IUPAC InChI

InChI=1S/C47H61N11O7/c1-27-35(26-53-41(54-27)30-8-11-32(12-9-30)47(3,4)5)43(60)56-36(15-16-48)46(63)58(6)40-31-10-14-39(65-22-19-51)34(25-31)33-23-29(7-13-38(33)64-21-18-50)24-37(44(61)52-20-17-49)57-42(59)28(2)55-45(40)62/h7-14,17,23,25-26,28,36-37,40,49H,15-16,18-22,24,48,50-51H2,1-6H3,(H,52,61)(H,55,62)(H,56,60)(H,57,59)/b49-17-/t28-,36-,37-,40-/m0/s1

IUPAC InChI key

SJYWASAPFZIDQL-UAKBWTGGSA-N
CZD

wwPDB Information

Atom count

126 (65 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-06

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned