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Summary Geometry Related PDB entries

TG0

Summary

Name:	(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
Formula:	C24 H26 N4 O3 S
Formal charge:	0
Formula weight:	450.553 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
OpenEye OEToolkits	1.9.2	(2S,4R)-1-(3-azanyl-2-methyl-phenyl)carbonyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cccc(N)c1C)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4
InChI	InChI	1.03	InChI=1S/C24H26N4O3S/c1-14-19(4-3-5-20(14)25)24(31)28-12-18(29)10-21(28)23(30)26-11-16-6-8-17(9-7-16)22-15(2)27-13-32-22/h3-9,13,18,21,29H,10-12,25H2,1-2H3,(H,26,30)/t18-,21+/m1/s1
InChIKey	InChI	1.03	AFUSGLDYQSDIEU-NQIIRXRSSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)c4cccc(N)c4C)cc2
SMILES	CACTVS	3.385	Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)c4cccc(N)c4C)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(cccc1N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cccc1N)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O

222415

건을2024-07-10부터공개중

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