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Summary Geometry Related PDB entries

A1CLB

Summary

Name:	(3E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]but-3-enoic acid
Formula:	C21 H16 Cl N3 O2 S
Formal charge:	0
Formula weight:	409.889 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]but-3-enoic acid
OpenEye OEToolkits	3.1.0.0	(~{E})-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenyl)-1-methyl-pyrazol-4-yl]but-3-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1)c1nn(C)cc1\C=C(/CC(=O)O)c1nc2ccccc2s1
InChI	InChI	1.06	InChI=1S/C21H16ClN3O2S/c1-25-12-15(20(24-25)13-6-8-16(22)9-7-13)10-14(11-19(26)27)21-23-17-4-2-3-5-18(17)28-21/h2-10,12H,11H2,1H3,(H,26,27)/b14-10+
InChIKey	InChI	1.06	PUZGSUYWMUYCFC-GXDHUFHOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(\C=C(CC(O)=O)\c2sc3ccccc3n2)c(n1)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	Cn1cc(C=C(CC(O)=O)c2sc3ccccc3n2)c(n1)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cc(c(n1)c2ccc(cc2)Cl)/C=C(\CC(=O)O)/c3nc4ccccc4s3
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(c(n1)c2ccc(cc2)Cl)C=C(CC(=O)O)c3nc4ccccc4s3

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PDB entries from 2026-08-05

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