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Summary Geometry Related PDB entries

T9A

Summary

Name:	(5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
Formula:	C23 H21 Br N2 O2 S
Formal charge:	0
Formula weight:	469.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
OpenEye OEToolkits	2.0.7	(5~{R})-4-(5-bromanylthiophen-2-yl)carbonyl-5-(3,5-dimethylphenyl)-7-methyl-3,5-dihydro-1~{H}-1,4-benzodiazepin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(C)cc(C)cc1C3c4cc(C)ccc4NC(CN3C(=O)c2ccc(s2)Br)=O
InChI	InChI	1.03	InChI=1S/C23H21BrN2O2S/c1-13-4-5-18-17(11-13)22(16-9-14(2)8-15(3)10-16)26(12-21(27)25-18)23(28)19-6-7-20(24)29-19/h4-11,22H,12H2,1-3H3,(H,25,27)/t22-/m1/s1
InChIKey	InChI	1.03	NIPTUMFVYBXSMZ-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2NC(=O)CN([C@H](c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4
SMILES	CACTVS	3.385	Cc1ccc2NC(=O)CN([CH](c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)C

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