English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

U27

Summary

Name:	2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Formula:	C24 H23 N7 O3 S2
Formal charge:	0
Formula weight:	521.615 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits	2.0.7	2-phenyl-~{N}-[5-[(3~{R})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5C(Oc1sc(nn1)NC(Cc2ccccc2)=O)CN(c4nnc(NC(Cc3ccccc3)=O)s4)C5
InChI	InChI	1.03	InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m1/s1
InChIKey	InChI	1.03	JGTIIKRXHSZCBG-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Cc1ccccc1)Nc2sc(O[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILES	CACTVS	3.385	O=C(Cc1ccccc1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC[C@H](C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon