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Summary Geometry Related PDB entries

J8H

Summary

Name:	(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid
Formula:	C27 H28 N4 O6 S
Formal charge:	0
Formula weight:	536.599 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)/t21-/m0/s1
InChIKey	InChI	1.03	RTGHTXKISWZXKJ-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3
SMILES	CACTVS	3.385	COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)C(CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C

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PDB entries from 2024-04-17

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