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Summary Geometry Related PDB entries

9NG

Summary

Name:	5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one
Formula:	C24 H21 Br N6 O3 S2
Formal charge:	0
Formula weight:	585.496 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one
OpenEye OEToolkits	2.0.7	5-bromanyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methyl]-1'-thiophen-2-ylsulfonyl-spiro[indole-3,4'-piperidine]-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N1CCC2(CC1)c1cc(Br)ccc1N(Cc1ccc(cc1)c1nnn[NH]1)C2=O)c1cccs1
InChI	InChI	1.06	InChI=1S/C24H21BrN6O3S2/c25-18-7-8-20-19(14-18)24(9-11-30(12-10-24)36(33,34)21-2-1-13-35-21)23(32)31(20)15-16-3-5-17(6-4-16)22-26-28-29-27-22/h1-8,13-14H,9-12,15H2,(H,26,27,28,29)
InChIKey	InChI	1.06	PDMCUTCDLHMYSW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1ccc2N(Cc3ccc(cc3)c4[nH]nnn4)C(=O)C5(CCN(CC5)[S](=O)(=O)c6sccc6)c2c1
SMILES	CACTVS	3.385	Brc1ccc2N(Cc3ccc(cc3)c4[nH]nnn4)C(=O)C5(CCN(CC5)[S](=O)(=O)c6sccc6)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)c6[nH]nnn6)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)c6[nH]nnn6)Br

227344

数据于2024-11-13公开中

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