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Summary Geometry Related PDB entries

FRL

Summary

Name:	1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
Synonyms:	FR266364
Formula:	C22 H21 Cl N4 O3
Formal charge:	0
Formula weight:	424.88 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[(1S,2S)-1-{2-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]ethyl}-2-hydroxypropyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits	1.5.0	1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxy-pentan-3-yl]imidazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)c1ncn(c1)C(C(O)C)CCc2cccc3nc(oc23)c4ccc(Cl)cc4
SMILES_CANONICAL	CACTVS	3.341	C[C@H](O)[C@H](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
SMILES	CACTVS	3.341	C[CH](O)[CH](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O
InChI	InChI	1.03	InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1
InChIKey	InChI	1.03	SMFRBBHLVBWHGB-DJJJIMSYSA-N

225158

PDB entries from 2024-09-18

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