Chemical Components in the PDB

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BIQ : Summary

Code

BIQ

One-letter code

X

Molecule name

BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2.2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARBAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 benzyl [(9S,12S,15S)-12-(2-amino-2-oxoethyl)-4-nitro-10,13-dioxo-15-(propylcarbamoyl)-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaen-9-yl]carbamate

Formula

C33 H36 N6 O9

Formal charge

0

Molecular weight

660.674 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c4ccc3cc4Oc1ccc(cc1)CC(C(=O)NCCC)NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)C3)CC(=O)N
SMILES CACTVS 3.341 CCCNC(=O)[CH]1Cc2ccc(Oc3cc(C[CH](NC(=O)OCc4ccccc4)C(=O)N[CH](CC(N)=O)C(=O)N1)ccc3[N+]([O-])=O)cc2
SMILES OpenEye OEToolkits 1.5.0 CCCNC(=O)C1Cc2ccc(cc2)Oc3cc(ccc3[N+](=O)[O-])CC(C(=O)NC(C(=O)N1)CC(=O)N)NC(=O)OCc4ccccc4
Canonical SMILES CACTVS 3.341 CCCNC(=O)[C@@H]1Cc2ccc(Oc3cc(C[C@H](NC(=O)OCc4ccccc4)C(=O)N[C@@H](CC(N)=O)C(=O)N1)ccc3[N+]([O-])=O)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCNC(=O)[C@@H]1Cc2ccc(cc2)Oc3cc(ccc3[N+](=O)[O-])C[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)NC(=O)OCc4ccccc4

IUPAC InChI

InChI=1S/C33H36N6O9/c1-2-14-35-30(41)24-15-20-8-11-23(12-9-20)48-28-17-22(10-13-27(28)39(45)46)16-25(31(42)37-26(18-29(34)40)32(43)36-24)38-33(44)47-19-21-6-4-3-5-7-21/h3-13,17,24-26H,2,14-16,18-19H2,1H3,(H2,34,40)(H,35,41)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-/m0/s1

IUPAC InChI key

CJHDBEMQNLQIBH-GSDHBNRESA-N
BIQ

wwPDB Information

Atom count

84 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned