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Summary Geometry Related PDB entries

PZD

Summary

Name:	(11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
Formula:	C24 H22 N2 O3
Formal charge:	0
Formula weight:	386.443 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
OpenEye OEToolkits	1.5.0	(6aS)-2,3-dimethoxy-8-naphthalen-2-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccccc3cc4)C5
SMILES_CANONICAL	CACTVS	3.341	COc1cc2NC[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4
SMILES	CACTVS	3.341	COc1cc2NC[CH]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4ccc5ccccc5c4
SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OC)NCC3CC(=CN3C2=O)c4ccc5ccccc5c4
InChI	InChI	1.03	InChI=1S/C24H22N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-12,14,19,25H,10,13H2,1-2H3/t19-/m0/s1
InChIKey	InChI	1.03	QCHVNYAXOGUSSL-IBGZPJMESA-N

222415

PDB entries from 2024-07-10

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