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Summary Geometry Related PDB entries

A1CER

Summary

Name:	(3M)-2'-chloro-N-{5-[(1S,2S)-2-(4-cyanophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl}-5'-methoxy[3,4'-bipyridine]-4-carboxamide
Formula:	C24 H17 Cl N6 O2 S
Formal charge:	0
Formula weight:	488.949 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3M)-2'-chloro-N-{5-[(1S,2S)-2-(4-cyanophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl}-5'-methoxy[3,4'-bipyridine]-4-carboxamide
OpenEye OEToolkits	3.1.0.0	3-(2-chloranyl-5-methoxy-pyridin-4-yl)-~{N}-[5-[(1~{S},2~{S})-2-(4-cyanophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1nnc(s1)C1CC1c1ccc(C#N)cc1)c1ccncc1c1cc(Cl)ncc1OC
InChI	InChI	1.06	InChI=1S/C24H17ClN6O2S/c1-33-20-12-28-21(25)9-17(20)19-11-27-7-6-15(19)22(32)29-24-31-30-23(34-24)18-8-16(18)14-4-2-13(10-26)3-5-14/h2-7,9,11-12,16,18H,8H2,1H3,(H,29,31,32)/t16-,18+/m1/s1
InChIKey	InChI	1.06	NNLVUZZKRCTPAP-AEFFLSMTSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cnc(Cl)cc1c2cnccc2C(=O)Nc3sc(nn3)[C@H]4C[C@@H]4c5ccc(cc5)C#N
SMILES	CACTVS	3.385	COc1cnc(Cl)cc1c2cnccc2C(=O)Nc3sc(nn3)[CH]4C[CH]4c5ccc(cc5)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cnc(cc1c2cnccc2C(=O)Nc3nnc(s3)[C@H]4C[C@@H]4c5ccc(cc5)C#N)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cnc(cc1c2cnccc2C(=O)Nc3nnc(s3)C4CC4c5ccc(cc5)C#N)Cl

249697

PDB entries from 2026-02-25

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