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Summary

Name:	propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate
Formula:	C26 H24 Br N3 O3
Formal charge:	0
Formula weight:	506.391 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate
OpenEye OEToolkits	2.0.7	propan-2-yl ~{N}-[4-[(3~{S})-2-(4-bromophenyl)carbonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(Br)cc1)N1N=C(CC1c1ccccc1)c1ccc(NC(=O)OC(C)C)cc1
InChI	InChI	1.06	InChI=1S/C26H24BrN3O3/c1-17(2)33-26(32)28-22-14-10-18(11-15-22)23-16-24(19-6-4-3-5-7-19)30(29-23)25(31)20-8-12-21(27)13-9-20/h3-15,17,24H,16H2,1-2H3,(H,28,32)/t24-/m0/s1
InChIKey	InChI	1.06	RWCWONWFSWXBCW-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)OC(=O)Nc1ccc(cc1)C2=NN([C@@H](C2)c3ccccc3)C(=O)c4ccc(Br)cc4
SMILES	CACTVS	3.385	CC(C)OC(=O)Nc1ccc(cc1)C2=NN([CH](C2)c3ccccc3)C(=O)c4ccc(Br)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)OC(=O)Nc1ccc(cc1)C2=NN([C@@H](C2)c3ccccc3)C(=O)c4ccc(cc4)Br
SMILES	OpenEye OEToolkits	2.0.7	CC(C)OC(=O)Nc1ccc(cc1)C2=NN(C(C2)c3ccccc3)C(=O)c4ccc(cc4)Br

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