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Summary Geometry Related PDB entries

WY2

Summary

Name:	(6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
Formula:	C15 H13 N3 O4 S2
Formal charge:	0
Formula weight:	363.411 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C1=NC=C(C(=O)O)C(SC1)c2nc3sc4c(n3c2)CCC4
SMILES_CANONICAL	CACTVS	3.341	OC(=O)C1=NC=C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
SMILES	CACTVS	3.341	OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4)C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1c(nc2n1c3c(s2)CCC3)C4C(=CN=C(CS4)C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1
InChIKey	InChI	1.03	CHNMLWCTGYMVFH-GFCCVEGCSA-N

224931

PDB entries from 2024-09-11

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