Chemie Search results for query - 日本蛋白质结构数据库

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: 44145 results BIRD

JM3

JM3
Name:	5-(morpholin-4-ylmethyl)quinolin-8-ol
Formula:	C14 H16 N2 O2
SMILES:	Oc1ccc(CN2CCOCC2)c3cccnc13
InChi:	InChI=1S/C14H16N2O2/c17-13-4-3-11(10-16-6-8-18-9-7-16)12-2-1-5-15-14(12)13/h1-5,17H,6-10H2
Definition date:	2022-05-05
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	5-(morpholin-4-ylmethyl)quinolin-8-ol

QAX

QAX
Name:	6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
Formula:	C17 H23 N3 O3
SMILES:	Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21
InChi:	InChI=1S/C17H23N3O3/c1-22-15-10-13-14(18-12-19-17(13)21)11-16(15)23-9-5-8-20-6-3-2-4-7-20/h10-12H,2-9H2,1H3,(H,18,19,21)
Definition date:	2022-06-05
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol

QB3

QB3
Name:	6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
Formula:	C16 H21 N3 O3
SMILES:	CN1CCC(COc2cc3ncnc(O)c3cc2OC)CC1
InChi:	InChI=1S/C16H21N3O3/c1-19-5-3-11(4-6-19)9-22-15-8-13-12(7-14(15)21-2)16(20)18-10-17-13/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18,20)
Definition date:	2022-06-05
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol

E0X

E0X
Name:	~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide
Formula:	C23 H15 Cl F2 N4 O3
SMILES:	Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl
InChi:	InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)
Definition date:	2022-04-16
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide

G2E

G2E
Name:	(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
Formula:	C21 H21 N O4
SMILES:	CCCCCN1C(=O)[C]2(COc3cc4OCOc4cc23)c5ccccc15
InChi:	InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1
Definition date:	2022-05-03
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one

G2W

G2W
Name:	3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide
Formula:	C22 H22 F N5 O2
SMILES:	CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1
InChi:	InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)
Definition date:	2022-05-03
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide

G4I

G4I
Name:	(1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid
Formula:	C25 H27 F3 N6 O3
SMILES:	CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C
InChi:	InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
Definition date:	2022-05-03
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid

554

554
Name:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
Formula:	C12 H20 N2 O7
SMILES:	O[CH](CCN[CH](CCN1CC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
Definition date:	2022-02-02
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid

5ZS

5ZS
Name:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
Formula:	C13 H22 N2 O7
SMILES:	O[CH](CCN[CH](CCN1CCC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C13H22N2O7/c16-10(13(21)22)3-5-14-8(11(17)18)4-7-15-6-1-2-9(15)12(19)20/h8-10,14,16H,1-7H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-/m0/s1
Definition date:	2022-02-08
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid

9L6

9L6
Name:	cyclopropylmethanamine
Formula:	C4 H9 N
SMILES:	NCC1CC1
InChi:	InChI=1S/C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	cyclopropylmethanamine

9NN

9NN
Name:	4-(aminomethyl)pyridin-2-amine
Formula:	C6 H9 N3
SMILES:	NCc1ccnc(N)c1
InChi:	InChI=1S/C6H9N3/c7-4-5-1-2-9-6(8)3-5/h1-3H,4,7H2,(H2,8,9)
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-(aminomethyl)pyridin-2-amine

9OI

9OI
Name:	1,3-oxazol-4-ylmethanamine
Formula:	C4 H6 N2 O
SMILES:	NCc1cocn1
InChi:	InChI=1S/C4H6N2O/c5-1-4-2-7-3-6-4/h2-3H,1,5H2
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1,3-oxazol-4-ylmethanamine

9OX

9OX
Name:	1,4-oxazepane
Formula:	C5 H11 N O
SMILES:	C1CNCCOC1
InChi:	InChI=1S/C5H11NO/c1-2-6-3-5-7-4-1/h6H,1-5H2
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1,4-oxazepane

9W9

9W9
Name:	3-oxidanylbenzenecarbonitrile
Formula:	C7 H5 N O
SMILES:	Oc1cccc(c1)C#N
InChi:	InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
Synonyms:	Darunavir
Definition date:	2021-11-22
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	3-oxidanylbenzenecarbonitrile

A7X

A7X
Name:	4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
Formula:	C17 H14 N2 O3
SMILES:	CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c3ccc(N)cc13
InChi:	InChI=1S/C17H14N2O3/c1-19-15-9-12(18)6-7-13(15)14(16(19)20)8-10-2-4-11(5-3-10)17(21)22/h2-9H,18H2,1H3,(H,21,22)/b14-8+
Synonyms:	(E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid
Definition date:	2021-11-25
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-[(~{E})-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid

AI0

AI0
Name:	1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide
Formula:	C17 H14 N2 O2
SMILES:	Oc1cccc2ccc(C=[N+]([O-])Cc3ccccc3)nc12
InChi:	InChI=1S/C17H14N2O2/c20-16-8-4-7-14-9-10-15(18-17(14)16)12-19(21)11-13-5-2-1-3-6-13/h1-10,12,20H,11H2/b19-12-
Synonyms:	(Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide
Definition date:	2021-11-26
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1-(8-oxidanylquinolin-2-yl)-~{N}-(phenylmethyl)methanimine oxide

AI6

AI6
Name:	N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide
Formula:	C24 H32 N4 O2
SMILES:	CC(C)(C)[N+]([O-])=Cc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
InChi:	InChI=1S/C24H32N4O2/c1-5-12-26-14-16-27(17-15-26)13-7-18-30-22-9-6-8-20-10-11-21(25-23(20)22)19-28(29)24(2,3)4/h1,6,8-11,19H,7,12-18H2,2-4H3/b28-19-
Synonyms:	(Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide
Definition date:	2021-11-26
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	~{N}-~{tert}-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide

5I0

5I0
Name:	[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis[[azaniumylidene(azanyl)methyl]amino]-3,5,6-tris(oxidanyl)cyclohexyl]oxy-4-[bis(oxidanyl)methyl]-5-methyl-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-methyl-azanium
Formula:	C21 H44 N7 O13
SMILES:	C[NH2+][CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)C(O)O)O[CH]3[CH](O)[CH](O)[CH](NC(N)=[NH2+])[CH](O)[CH]3NC(N)=[NH2+]
InChi:	InChI=1S/C21H41N7O13/c1-4-21(37,18(35)36)15(41-16-8(26-2)12(33)9(30)5(3-29)39-16)17(38-4)40-14-7(28-20(24)25)10(31)6(27-19(22)23)11(32)13(14)34/h4-18,26,29-37H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t4-,5-,6+,7-,8-,9-,10+,11-,12-,13+,14+,15-,16-,17-,21+/m0/s1
Synonyms:	hydrated form of streptomycin
Definition date:	2021-07-09
Last modified:	2022-11-23
Release date:	2022-07-27
Identifier:	[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis[[azaniumylidene(azanyl)methyl]amino]-3,5,6-tris(oxidanyl)cyclohexyl]oxy-4-[bis(oxidanyl)methyl]-5-methyl-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-methyl-azanium

OEI

OEI
Name:	2-[(phenylmethyl)amino]ethanol
Formula:	C9 H13 N O
SMILES:	OCCNCc1ccccc1
InChi:	InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
Synonyms:	2-(benzylamino)ethan-1-ol
Definition date:	2022-09-06
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	2-[(phenylmethyl)amino]ethanol

OF6

OF6
Name:	1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine
Formula:	C11 H11 Cl N2 S
SMILES:	CNCc1csc(n1)c2cccc(Cl)c2
InChi:	InChI=1S/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3
Synonyms:	1-(2-(3-chlorophenyl)thiazol-4-yl)-N-methylmethanamine
Definition date:	2022-09-06
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine

OG3

OG3
Name:	(1~{R})-1-(4-chlorophenyl)ethanamine
Formula:	C8 H10 Cl N
SMILES:	C[CH](N)c1ccc(Cl)cc1
InChi:	InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1
Synonyms:	(R)-1-(4-chlorophenyl)ethan-1-amine
Definition date:	2022-09-07
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	(1~{R})-1-(4-chlorophenyl)ethanamine

VVB

VVB
Name:	bis(oxidanyl)vanadium
Formula:	H2 O2 V
SMILES:	O[V]O
InChi:	InChI=1S/2H2O.V/h2*1H2
Definition date:	2022-05-13
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	bis(oxidanyl)vanadium

U9P

U9P
Name:	(5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide
Formula:	C23 H26 N8 O2
SMILES:	CC(C)n1ccc(n1)c1cn2ncc(c2nc1NC1CCOC1)c1cc(cnc1)C(=O)NC
InChi:	InChI=1S/C23H26N8O2/c1-14(2)30-6-4-20(29-30)19-12-31-22(28-21(19)27-17-5-7-33-13-17)18(11-26-31)15-8-16(10-25-9-15)23(32)24-3/h4,6,8-12,14,17H,5,7,13H2,1-3H3,(H,24,32)(H,27,28)/t17-/m0/s1
Definition date:	2022-08-12
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	(5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide

WUW

WUW
Name:	(1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane
Formula:	C11 H21 N O4 S
SMILES:	CS(=O)(=O)N1CC(OC)C2CC1CCC2OC
InChi:	InChI=1S/C11H21NO4S/c1-15-10-5-4-8-6-9(10)11(16-2)7-12(8)17(3,13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1
Definition date:	2022-10-20
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	(1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane

P0I

P0I
Name:	4-[3-(2-cyclohexylethoxy)benzoyl]-N-phenylpiperazine-1-carboxamide
Formula:	C26 H33 N3 O3
SMILES:	O=C(Nc1ccccc1)N1CCN(CC1)C(=O)c1cccc(OCCC2CCCCC2)c1
InChi:	InChI=1S/C26H33N3O3/c30-25(22-10-7-13-24(20-22)32-19-14-21-8-3-1-4-9-21)28-15-17-29(18-16-28)26(31)27-23-11-5-2-6-12-23/h2,5-7,10-13,20-21H,1,3-4,8-9,14-19H2,(H,27,31)
Definition date:	2022-05-20
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	4-[3-(2-cyclohexylethoxy)benzoyl]-N-phenylpiperazine-1-carboxamide

<401 402 403 404 405 406 407408409 410 411 412 413 414 415 416 >

226262

数据于2024-10-16公开中

PDB statistics

PDBj update info

Contact PDBj

numon