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Summary Geometry Related PDB entries

IMY

Summary

Name:	1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE
Synonyms:	CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHANONE
Formula:	C30 H32 Cl2 N4 O3
Formal charge:	0
Formula weight:	567.506 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(1-methylethoxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazine
OpenEye OEToolkits	1.5.0	[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N2C(=NC(c1ccc(Cl)cc1)C2c3ccc(Cl)cc3)c4ccc(OC)cc4OC(C)C)N5CCNCC5
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
SMILES	CACTVS	3.341	COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
SMILES	OpenEye OEToolkits	1.5.0	CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
InChI	InChI	1.03	InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1
InChIKey	InChI	1.03	ZXIPEZDMQNYFOO-WUFINQPMSA-N

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PDB entries from 2024-07-10

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