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: 37908 results BIRD

8P5

8P5
Name:	azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium
Formula:	C13 H23 N4 O5
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1[CH]2C(=O)NCCCCN=[N+]=N
InChi:	InChI=1S/C13H22N4O5/c14-17-16-4-2-1-3-15-13(22)9-7-6(5-18)10(19)12(21)11(20)8(7)9/h6-12,14,18-21H,1-5H2/p+1/t6-,7+,8-,9-,10+,11-,12-/m0/s1
Definition date:	2017-02-16
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium

FKH

FKH
Name:	N-(6-AMINO-1-(3-METHYLBENZYL)-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYLBENZENESULFONAMIDE
Formula:	C19 H20 N4 O4 S
SMILES:	CN(C1=C(N)N(Cc2cccc(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
InChi:	InChI=1S/C19H20N4O4S/c1-13-7-6-8-14(11-13)12-23-17(20)16(18(24)21-19(23)25)22(2)28(26,27)15-9-4-3-5-10-15/h3-11H,12,20H2,1-2H3,(H,21,24,25)
Definition date:	2016-01-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	N-[6-azanyl-1-[(3-methylphenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide

WP1

WP1
Name:	2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:	C11 H13 N O2
SMILES:	C1C(C)(C)Oc2c1cccc2C(N)=O
InChi:	InChI=1S/C11H13NO2/c1-11(2)6-7-4-3-5-8(10(12)13)9(7)14-11/h3-5H,6H2,1-2H3,(H2,12,13)
Definition date:	2017-02-07
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide

HKX

HKX
Name:	N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide
Formula:	C18 H17 Br N4 O4 S
SMILES:	O=C1NC(=O)N(C(=C1N(C)S(=O)(c2ccccc2)=O)N)Cc3cc(ccc3)Br
InChi:	InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)14-8-3-2-4-9-14)15-16(20)23(18(25)21-17(15)24)11-12-6-5-7-13(19)10-12/h2-10H,11,20H2,1H3,(H,21,24,25)
Definition date:	2016-01-28
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide

P3I

P3I
Name:	N-(6-Amino-1-(2-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
Formula:	C18 H17 Br N4 O4 S
SMILES:	CN(C1=C(N)N(Cc2ccccc2Br)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
InChi:	InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)13-8-3-2-4-9-13)15-16(20)23(18(25)21-17(15)24)11-12-7-5-6-10-14(12)19/h2-10H,11,20H2,1H3,(H,21,24,25)
Definition date:	2016-01-14
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	N-[6-azanyl-1-[(2-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide

79C

79C
Name:	4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Formula:	C27 H35 F2 N7 O3
SMILES:	c2c(C(=O)NC1CCN(CC1)C)ccc(c2OC)Nc3ncc4c(n3)N(CC(C(N4C)=O)(F)F)C5CCCC5
InChi:	InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
Definition date:	2016-09-15
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

79D

79D
Name:	4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Formula:	C30 H37 N9 O2
SMILES:	C1(CCCC1)N5C(CC)c6n(c4c5nc(Nc2ccc(cc2OC)C(NC3CCN(C)CC3)=O)nc4)cnc6C#N
InChi:	InChI=1S/C30H37N9O2/c1-4-24-27-23(16-31)33-18-38(27)25-17-32-30(36-28(25)39(24)21-7-5-6-8-21)35-22-10-9-19(15-26(22)41-3)29(40)34-20-11-13-37(2)14-12-20/h9-10,15,17-18,20-21,24H,4-8,11-14H2,1-3H3,(H,34,40)(H,32,35,36)/t24-/m1/s1
Definition date:	2016-09-15
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

7F9

7F9
Name:	~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide
Formula:	C18 H20 N2 O5
SMILES:	CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c2ccc(OC)cc2
InChi:	InChI=1S/C18H20N2O5/c1-3-19-17(23)11-20(12-4-7-14(25-2)8-5-12)18(24)15-9-6-13(21)10-16(15)22/h4-10,21-22H,3,11H2,1-2H3,(H,19,23)
Definition date:	2016-10-18
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide

7FE

7FE
Name:	~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
Formula:	C30 H29 Cl N4 O3
SMILES:	Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CN4CCCC4)cc3)C(=O)c5ccc(O)cc5O
InChi:	InChI=1S/C30H29ClN4O3/c1-20-17-32-30(31)33-28(20)23-8-10-24(11-9-23)35(29(38)26-13-12-25(36)16-27(26)37)19-22-6-4-21(5-7-22)18-34-14-2-3-15-34/h4-13,16-17,36-37H,2-3,14-15,18-19H2,1H3
Definition date:	2016-10-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

7FF

7FF
Name:	methyl 6-azanyl-3,4-dihydro-2H-quinoline-1-carboxylate
Formula:	C11 H14 N2 O2
SMILES:	COC(=O)N1CCCc2cc(N)ccc12
InChi:	InChI=1S/C11H14N2O2/c1-15-11(14)13-6-2-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2-3,6,12H2,1H3
Definition date:	2016-10-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	methyl 6-azanyl-3,4-dihydro-2~{H}-quinoline-1-carboxylate

7FU

7FU
Name:	2-Hydrazino-1,3-benzothiazole-6-carbohydrazide
Formula:	C8 H9 N5 O S
SMILES:	NNC(=O)c1ccc2nc(NN)sc2c1
InChi:	InChI=1S/C8H9N5OS/c9-12-7(14)4-1-2-5-6(3-4)15-8(11-5)13-10/h1-3H,9-10H2,(H,11,13)(H,12,14)
Definition date:	2016-10-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	2-diazanyl-1,3-benzothiazole-6-carbohydrazide

7FV

7FV
Name:	[2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone
Formula:	C27 H24 N2 O3
SMILES:	C[CH]1CCc2cc(ccc2N1C(=O)c3ccc(O)cc3O)c4nc5ccccc5cc4C
InChi:	InChI=1S/C27H24N2O3/c1-16-13-18-5-3-4-6-23(18)28-26(16)20-9-12-24-19(14-20)8-7-17(2)29(24)27(32)22-11-10-21(30)15-25(22)31/h3-6,9-15,17,30-31H,7-8H2,1-2H3/t17-/m0/s1
Definition date:	2016-10-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	[2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone

7FW

7FW
Name:	~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide
Formula:	C31 H26 N4 O4
SMILES:	CN(Cc1ccc2nccnc2c1)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5ccc(O)cc5O
InChi:	InChI=1S/C31H26N4O4/c1-34(19-22-7-14-27-28(17-22)33-16-15-32-27)30(38)23-8-10-24(11-9-23)35(20-21-5-3-2-4-6-21)31(39)26-13-12-25(36)18-29(26)37/h2-18,36-37H,19-20H2,1H3
Definition date:	2016-10-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide

7FX

7FX
Name:	[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
Formula:	C14 H12 F3 N3 O3
SMILES:	Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F
InChi:	InChI=1S/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1
Definition date:	2016-10-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

7HF

7HF
Name:	1-[(3S,4R)-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea
Formula:	C26 H31 F2 N5 O3
SMILES:	CCOc1nn(c2ccccc2)c(NC(=O)N[CH]3CN(CCOC)C[CH]3c4ccc(F)c(F)c4)c1C
InChi:	InChI=1S/C26H31F2N5O3/c1-4-36-25-17(2)24(33(31-25)19-8-6-5-7-9-19)30-26(34)29-23-16-32(12-13-35-3)15-20(23)18-10-11-21(27)22(28)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1
Definition date:	2016-10-31
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	1-[(3~{S},4~{R})-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea

67T

67T
Name:	2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile
Formula:	C21 H17 Cl N8 O
SMILES:	C2(=O)c1c(cccc1Cl)N=C(N2c3ccccc3)C(C)Nc4c(C#N)c(nc(n4)N)N
InChi:	InChI=1S/C21H17ClN8O/c1-11(26-18-13(10-23)17(24)28-21(25)29-18)19-27-15-9-5-8-14(22)16(15)20(31)30(19)12-6-3-2-4-7-12/h2-9,11H,1H3,(H5,24,25,26,28,29)/t11-/m0/s1
Definition date:	2016-02-15
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile

68O

68O
Name:	5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol
Formula:	C14 H12 F2 O2
SMILES:	Fc1c(cccc1)Oc2cc(F)c(CC)cc2O
InChi:	InChI=1S/C14H12F2O2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3
Definition date:	2016-02-17
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol

68R

68R
Name:	2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one
Formula:	C25 H19 Cl N8 O
SMILES:	C2(N(c1ccccc1)C(=Nc3cccc(Cl)c23)C(C)Nc4c(c(N)ncn4)C#Cc5cnnc5)=O
InChi:	InChI=1S/C25H19ClN8O/c1-15(32-23-18(22(27)28-14-29-23)11-10-16-12-30-31-13-16)24-33-20-9-5-8-19(26)21(20)25(35)34(24)17-6-3-2-4-7-17/h2-9,12-15H,1H3,(H,30,31)(H3,27,28,29,32)/t15-/m0/s1
Definition date:	2016-02-17
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one

69H

69H
Name:	4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol
Formula:	C19 H23 F O2
SMILES:	CCCCCCc1c(F)cc(c(c1)O)Oc2ccccc2C
InChi:	InChI=1S/C19H23FO2/c1-3-4-5-6-10-15-12-17(21)19(13-16(15)20)22-18-11-8-7-9-14(18)2/h7-9,11-13,21H,3-6,10H2,1-2H3
Definition date:	2016-02-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol

69J

69J
Name:	5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol
Formula:	C14 H12 F N O4
SMILES:	[O-][N+](=O)c1ccccc1Oc2cc(F)c(cc2O)CC
InChi:	InChI=1S/C14H12FNO4/c1-2-9-7-12(17)14(8-10(9)15)20-13-6-4-3-5-11(13)16(18)19/h3-8,17H,2H2,1H3
Definition date:	2016-02-21
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol

69K

69K
Name:	5-ethyl-4-fluoro-2-[(2-methylpyridin-3-yl)oxy]phenol
Formula:	C14 H14 F N O2
SMILES:	Cc1ncccc1Oc2cc(F)c(cc2O)CC
InChi:	InChI=1S/C14H14FNO2/c1-3-10-7-12(17)14(8-11(10)15)18-13-5-4-6-16-9(13)2/h4-8,17H,3H2,1-2H3
Definition date:	2016-02-21
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	5-ethyl-4-fluoro-2-[(2-methylpyridin-3-yl)oxy]phenol

6AX

6AX
Name:	5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
Formula:	C9 H8 Cl N3 O
SMILES:	c2(Cl)ccc(Cc1nnc(N)o1)cc2
InChi:	InChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
Definition date:	2016-02-26
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine

6AY

6AY
Name:	N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C13 H12 Cl N5
SMILES:	c1cc(Cl)ccc1CNc2c3c(ncn2)n(C)nc3
InChi:	InChI=1S/C13H12ClN5/c1-19-13-11(7-18-19)12(16-8-17-13)15-6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16,17)
Definition date:	2016-02-26
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

J20

J20
Name:	1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde
Formula:	C36 H26 O5
SMILES:	COc1ccc(cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O)c(C#Cc6ccc(O)cc6)c25
InChi:	InChI=1S/C36H26O5/c1-40-29-14-7-25(8-15-29)36(26-9-16-30(41-2)17-10-26)34-21-28(39)13-20-32(34)33-19-6-24(22-37)31(35(33)36)18-5-23-3-11-27(38)12-4-23/h3-4,6-17,19-22,38-39H,1-2H3
Definition date:	2016-11-25
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde

7L6

7L6
Name:	6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine
Formula:	C20 H29 N5 O3
SMILES:	c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(CC3)C)N4CCOCC4
InChi:	InChI=1S/C20H29N5O3/c1-24-6-4-14(5-7-24)21-19-15-12-17(26-2)18(27-3)13-16(15)22-20(23-19)25-8-10-28-11-9-25/h12-14H,4-11H2,1-3H3,(H,21,22,23)
Definition date:	2016-11-08
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine

<997 998 999 1000 1001 1002 100310041005 1006 1007 1008 1009 1010 1011 1012 >

235666

PDB entries from 2025-05-07

PDB statistics

PDBj update info

Contact PDBj

numon