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Summary Geometry Related PDB entries

SS4

Summary

Name:	3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE
Formula:	C22 H21 Br N4 O
Formal charge:	0
Formula weight:	437.332 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-1-(4-bromophenyl)-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine
OpenEye OEToolkits	1.5.0	(2S)-1-(4-bromophenyl)-3-[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy-propan-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(cc1)CC(N)COc4cc(c2cc3c(cc2)nnc3C)cnc4
SMILES_CANONICAL	CACTVS	3.341	Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3
SMILES	CACTVS	3.341	Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4ccc(Br)cc4)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccc(cc4)Br)N
SMILES	OpenEye OEToolkits	1.5.0	Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4ccc(cc4)Br)N
InChI	InChI	1.03	InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1
InChIKey	InChI	1.03	VLPMRZSKJUTRBQ-IBGZPJMESA-N

246704

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