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Summary Geometry Related PDB entries

H7K

Summary

Name:	methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate
Formula:	C23 H25 N3 O4
Formal charge:	0
Formula weight:	407.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate
OpenEye OEToolkits	1.7.6	methyl 5-[6-[[(4-oxidanylcyclohexyl)amino]methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]furan-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)c5oc(c1c3c(nn1)c2ccc(cc2C3)CNC4CCC(O)CC4)cc5
InChI	InChI	1.03	InChI=1S/C23H25N3O4/c1-29-23(28)20-9-8-19(30-20)22-18-11-14-10-13(2-7-17(14)21(18)25-26-22)12-24-15-3-5-16(27)6-4-15/h2,7-10,15-16,24,27H,3-6,11-12H2,1H3,(H,25,26)/t15-,16+
InChIKey	InChI	1.03	MCIHIBVPUQANQG-IYBDPMFKSA-N
SMILES_CANONICAL	CACTVS	3.370	COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[C@@H]5CC[C@H](O)CC5)ccc34
SMILES	CACTVS	3.370	COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[CH]5CC[CH](O)CC5)ccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COC(=O)c1ccc(o1)c2c3c(n[nH]2)-c4ccc(cc4C3)CNC5CCC(CC5)O
SMILES	OpenEye OEToolkits	1.7.6	COC(=O)c1ccc(o1)c2c3c(n[nH]2)-c4ccc(cc4C3)CNC5CCC(CC5)O

223532

數據於2024-08-07公開中

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