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Summary Geometry Related PDB entries

A1ECE

Summary

Name:	Conivaptan
Synonyms:	N-[4-[(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)carbonyl]phenyl]-2-phenyl-benzamide
Formula:	C32 H26 N4 O2
Formal charge:	0
Formula weight:	498.574 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-[(2-methyl-4,5-dihydro-3~{H}-imidazo[4,5-d][1]benzazepin-6-yl)carbonyl]phenyl]-2-phenyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
InChIKey	InChI	1.06	IKENVDNFQMCRTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2n1
SMILES	CACTVS	3.385	Cc1[nH]c2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1[nH]c2c(n1)-c3ccccc3N(CC2)C(=O)c4ccc(cc4)NC(=O)c5ccccc5c6ccccc6
SMILES	OpenEye OEToolkits	2.0.7	Cc1[nH]c2c(n1)-c3ccccc3N(CC2)C(=O)c4ccc(cc4)NC(=O)c5ccccc5c6ccccc6

246905

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