Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 44339 results BIRD

D9Y

D9Y
Name:	1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
Formula:	C18 H31 N3 O4
SMILES:	OC3C(NC(=O)NC1CCCCC1)C4COC(C3N2CCCCC2)O4
InChi:	InChI=1S/C18H31N3O4/c22-16-14(20-18(23)19-12-7-3-1-4-8-12)13-11-24-17(25-13)15(16)21-9-5-2-6-10-21/h12-17,22H,1-11H2,(H2,19,20,23)/t13-,14-,15-,16+,17-/m1/s1
Definition date:	2017-10-23
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (non-preferred name)

DC7

DC7
Name:	4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
Formula:	C16 H22 N4 O S
SMILES:	c1cc(cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C
InChi:	InChI=1S/C16H22N4OS/c1-20(10-13-3-2-6-18-9-13)11-15-19-14(12-22-15)16(21)4-7-17-8-5-16/h2-3,6,9,12,17,21H,4-5,7-8,10-11H2,1H3
Definition date:	2017-10-23
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol

DD4

DD4
Name:	(3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
Formula:	C13 H14 F N3 O2
SMILES:	c1(cc(F)c(C)cc1)c2noc(n2)C3NCC(C3)O
InChi:	InChI=1S/C13H14FN3O2/c1-7-2-3-8(4-10(7)14)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,11-/m1/s1
Definition date:	2017-10-23
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

DD7

DD7
Name:	(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
Formula:	C19 H21 N O3 S
SMILES:	c1ccccc1CNC3C2OC(OC2)C(C3O)Sc4ccccc4
InChi:	InChI=1S/C19H21NO3S/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(23-15)18(17)24-14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17+,18-,19-/m1/s1
Definition date:	2017-10-23
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)

DDV

DDV
Name:	(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
Formula:	C16 H21 N O3 S
SMILES:	c1ccccc1SC2C4OC(C(C2O)NCC3CC3)CO4
InChi:	InChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2/t12-,13-,14+,15-,16-/m1/s1
Definition date:	2017-10-23
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)

MVV

MVV
Name:	(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
Formula:	C45 H84 O10
SMILES:	C1(C(CO)OC(OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC=[C@H]CCCCCCCC)C(C1O)O)O
InChi:	InChI=1S/C45H84O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39,42-46,49-51H,3-17,19,21-37H2,1-2H3/b20-18-/t38-,39+,42+,43-,44+,45-/m0/s1
Definition date:	2019-04-19
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

NQE

NQE
Name:	2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
Formula:	C15 H13 N5 O
SMILES:	CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12
InChi:	InChI=1S/C15H13N5O/c1-19-12-6-5-11(8-13(12)20(2)15(19)21)18-14-10(9-16)4-3-7-17-14/h3-8H,1-2H3,(H,17,18)
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile

NQH

NQH
Name:	2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile
Formula:	C10 H10 Cl N3
SMILES:	Clc1nccc(NCC2CC2)c1C#N
InChi:	InChI=1S/C10H10ClN3/c11-10-8(5-12)9(3-4-13-10)14-6-7-1-2-7/h3-4,7H,1-2,6H2,(H,13,14)
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile

NQK

NQK
Name:	2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
Formula:	C15 H12 Cl N5 O
SMILES:	CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12
InChi:	InChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19)
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile

NQN

NQN
Name:	2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
Formula:	C18 H18 Cl N5 O2
SMILES:	C[CH](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChi:	InChI=1S/C18H18ClN5O2/c1-11(25)6-8-24-16-9-12(3-4-15(16)23(2)18(24)26)22-14-5-7-21-17(19)13(14)10-20/h3-5,7,9,11,25H,6,8H2,1-2H3,(H,21,22)/t11-/m1/s1
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

NQQ

NQQ
Name:	2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
Formula:	C19 H20 Cl N5 O2
SMILES:	CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc12
InChi:	InChI=1S/C19H20ClN5O2/c1-19(2,27)7-9-25-16-10-12(4-5-15(16)24(3)18(25)26)23-14-6-8-22-17(20)13(14)11-21/h4-6,8,10,27H,7,9H2,1-3H3,(H,22,23)
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

NQT

NQT
Name:	5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
Formula:	C22 H26 Cl N7 O2
SMILES:	CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12
InChi:	InChI=1S/C22H26ClN7O2/c1-13-10-14(2)30(27-13)20-24-12-16(23)19(26-20)25-15-6-7-17-18(11-15)29(21(31)28(17)5)9-8-22(3,4)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26)
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one

NQW

NQW
Name:	5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
Formula:	C23 H31 Cl N6 O3
SMILES:	C[CH]1CN(C[CH](C)O1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2
InChi:	InChI=1S/C23H31ClN6O3/c1-14-12-29(13-15(2)33-14)21-25-11-17(24)20(27-21)26-16-6-7-18-19(10-16)30(22(31)28(18)5)9-8-23(3,4)32/h6-7,10-11,14-15,32H,8-9,12-13H2,1-5H3,(H,25,26,27)/t14-,15+
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one

NQZ

NQZ
Name:	5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
Formula:	C24 H31 Cl F2 N6 O2
SMILES:	C[CH]1CN(C[CH](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2
InChi:	InChI=1S/C24H31ClF2N6O2/c1-14-12-32(13-15(2)24(14,26)27)21-28-11-17(25)20(30-21)29-16-6-7-18-19(10-16)33(22(34)31(18)5)9-8-23(3,4)35/h6-7,10-11,14-15,35H,8-9,12-13H2,1-5H3,(H,28,29,30)/t14-,15+
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one

NR5

NR5
Name:	5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
Formula:	C25 H35 Cl N6 O3
SMILES:	CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12
InChi:	InChI=1S/C25H35ClN6O3/c1-23(2,34)10-11-32-19-12-16(8-9-18(19)30(7)22(32)33)28-20-17(26)13-27-21(29-20)31-14-24(3,4)35-25(5,6)15-31/h8-9,12-13,34H,10-11,14-15H2,1-7H3,(H,27,28,29)
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one

NR8

NR8
Name:	2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
Formula:	C18 H18 Cl N5 O2
SMILES:	CC[CH](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChi:	InChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22)/t12-/m0/s1
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

LRW

LRW
Name:	(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
Formula:	C10 H7 F3 O2
SMILES:	OC(=O)C=Cc1cccc(c1)C(F)(F)F
InChi:	InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
Definition date:	2019-09-03
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

LSQ

LSQ
Name:	3-(3-chlorophenyl)propanoic acid
Formula:	C9 H9 Cl O2
SMILES:	OC(=O)CCc1cccc(Cl)c1
InChi:	InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
Definition date:	2019-09-03
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	3-(3-chlorophenyl)propanoic acid

LT8

LT8
Name:	2-pyrazol-1-ylbenzoic acid
Formula:	C10 H8 N2 O2
SMILES:	OC(=O)c1ccccc1n2cccn2
InChi:	InChI=1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)
Definition date:	2019-09-03
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-pyrazol-1-ylbenzoic acid

LTK

LTK
Name:	~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide
Formula:	C16 H15 Cl N2 O2 S2
SMILES:	Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3
InChi:	InChI=1S/C16H15ClN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3
Definition date:	2019-09-04
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide

O1H

O1H
Name:	4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile
Formula:	C24 H15 Cl N8
SMILES:	Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N
InChi:	InChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29)
Definition date:	2020-01-21
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile

O1Q

O1Q
Name:	4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole
Formula:	C23 H16 Cl N7
SMILES:	Cc1cccc(c1)n2nccc2c3cc(Cl)c4nnn(c5ccc6cn[nH]c6c5)c4c3
InChi:	InChI=1S/C23H16ClN7/c1-14-3-2-4-17(9-14)30-21(7-8-26-30)16-10-19(24)23-22(11-16)31(29-28-23)18-6-5-15-13-25-27-20(15)12-18/h2-13H,1H3,(H,25,27)
Definition date:	2020-01-21
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole

O1T

O1T
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Formula:	C20 H24 Cl F N4 O9 P2
SMILES:	C[CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccc(F)cc4
InChi:	InChI=1S/C20H24ClFN4O9P2/c1-10(11-2-4-12(22)5-3-11)24-14-6-16(21)25-19-13(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
Definition date:	2020-01-21
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

O91

O91
Name:	[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
Formula:	C20 H20 N2 O4
SMILES:	c1c(OC)c(c(cc1C(=O)c2cnc(n2)c3ccc(cc3)C)OC)OC
InChi:	InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)
Definition date:	2019-06-18
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone

OUC

OUC
Name:	(3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Formula:	C20 H22 N2 O4
SMILES:	Cc1cc(O)cc(C)c1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O
InChi:	InChI=1S/C20H22N2O4/c1-11-7-15(24)8-12(2)16(11)10-18-20(26)21-17(19(25)22-18)9-13-3-5-14(23)6-4-13/h3-8,17-18,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t17-,18-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

<919 920 921 922 923 924 925926927 928 929 930 931 932 933 934 >

245663

PDB entries from 2025-12-03

PDB statistics

PDBj update info

Contact PDBj

numon