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Summary Geometry Related PDB entries

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Summary

Name:	(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C30 H29 Cl N2 O4
Formal charge:	0
Formula weight:	517.015 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
OpenEye OEToolkits	1.5.0	(6R)-6-(2-chloro-4-phenylmethoxy-phenyl)-5-ethanoyl-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2cc(OCc1ccccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC(CC5=O)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
SMILES	CACTVS	3.341	CC(=O)N1[CH](c2ccc(OCc3ccccc3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)OCc5ccccc5)C(=O)CC(C3)(C)C)O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)OCc5ccccc5)C(=O)CC(C3)(C)C)O
InChI	InChI	1.03	InChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3/t29-/m0/s1
InChIKey	InChI	1.03	VZBRCRRODKYBEF-LJAQVGFWSA-N

220472

PDB entries from 2024-05-29

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